1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid

C35H41N3O6 — CID 146311646

About 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid

1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 146311646) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 146311646
• Molecular Formula: C35H41N3O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.30
• IUPAC Name: 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid
• SMILES: COc1cc2nc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4)c3C)oc2cc1CN1CCCCC1C(=O)O
• InChI: InChI=1S/C35H41N3O6/c1-24-28(25-8-5-9-27(20-25)43-17-7-13-37-15-18-42-19-16-37)10-6-11-29(24)34-36-30-22-32(41-2)26(21-33(30)44-34)23-38-14-4-3-12-31(38)35(39)40/h5-6,8-11,20-22,31H,3-4,7,12-19,23H2,1-2H3,(H,39,40)
• InChIKey: BDPOLQBSFMUSKT-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 97.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid (CID 146311646) is 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid is COc1cc2nc(-c3cccc(-c4cccc(OCCCN5CCOCC5)c4)c3C)oc2cc1CN1CCCCC1C(=O)O.

What is the InChIKey of 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?

The InChIKey is BDPOLQBSFMUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-24-28(25-8-5-9-27(20-25)43-17-7-13-37-15-18-42-19-16-37)10-6-11-29(24)34-36-30-22-32(41-2)26(21-33(30)44-34)23-38-14-4-3-12-31(38)35(39)40/h5-6,8-11,20-22,31H,3-4,7,12-19,23H2,1-2H3,(H,39,40).

What are the key properties of 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid?

1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 599.73 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-methoxy-2-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]phenyl]-1,3-benzoxazol-6-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 146311646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).